[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate

C20H16N6O3S — CID 39939448

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cccc(-n3cnnn3)c2)cs1
InChIInChI=1S/C20H16N6O3S/c1-14(27)26(17-7-3-2-4-8-17)20-22-16(12-30-20)11-29-19(28)15-6-5-9-18(10-15)25-13-21-23-24-25/h2-10,12-13H,11H2,1H3
InChIKeyZURAMUIQNZRWAD-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.16
Rot. Bonds6

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate (PubChem CID 39939448) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
PubChem CID39939448
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cccc(-n3cnnn3)c2)cs1
InChIInChI=1S/C20H16N6O3S/c1-14(27)26(17-7-3-2-4-8-17)20-22-16(12-30-20)11-29-19(28)15-6-5-9-18(10-15)25-13-21-23-24-25/h2-10,12-13H,11H2,1H3
InChIKeyZURAMUIQNZRWAD-UHFFFAOYSA-N
XLogP3.16
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 55514433
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31275419
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522192

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate (CID 39939448) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cccc(-n3cnnn3)c2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate?
The InChIKey is ZURAMUIQNZRWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c1-14(27)26(17-7-3-2-4-8-17)20-22-16(12-30-20)11-29-19(28)15-6-5-9-18(10-15)25-13-21-23-24-25/h2-10,12-13H,11H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate has a molecular weight of 420.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 39939448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).